NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1646	6.075	0	A_G	0.9097
1642	6.09	379.4	B_U	0.9097
1622	6.166	0	A_G	0.9523
1595	6.268	0	A_G	0.9523
1592	6.281	242.9	B_U	0.9523
1523	6.566	15.16	B_U	0.9523
1430	6.991	0	A_G	0.9523
1397	7.161	56.27	B_U	0.9523
1382	7.234	0	A_G	0.9523
1373	7.284	223	B_U	0.9523
1346	7.431	0	A_G	0.9523
1327	7.536	0	A_G	0.9523
1318	7.589	60.21	B_U	0.9523
1292	7.738	0	A_G	0.9523
1252	7.985	218.2	B_U	0.9523
1223	8.177	0	A_G	0.9523
1206	8.292	51.94	B_U	0.9523
1167	8.569	201	B_U	0.9523
1167	8.573	0	A_G	0.9523
1062	9.413	279.4	B_U	0.9523
1042	9.596	0	A_G	0.9563
1012	9.881	0	A_G	0.9563
1006	9.937	214.6	B_U	0.9563
995	10.05	37.86	B_U	0.9563
947.3	10.56	0	A_G	0.9563
920.4	10.87	70.95	B_U	0.9563
887.6	11.27	0	A_G	0.9563
772.1	12.95	0	B_G	0.9563
764.2	13.09	5.099	B_U	0.9563
721.9	13.85	2.844	A_U	0.9563
687.6	14.54	0	A_G	0.9563
673.3	14.85	0	B_G	0.9563
660.6	15.14	0	A_G	0.9563
657.7	15.2	35.6	B_U	0.9563
656.7	15.23	2.697	A_U	0.9563
642.9	15.55	20.17	B_U	0.9563
612.9	16.32	0	A_G	0.9563
610.1	16.39	0	B_G	0.9563
605	16.53	0.0228	A_U	0.9563
561.7	17.8	40.4	B_U	0.9563
558.5	17.91	0	B_G	0.9563
516.1	19.38	195.3	B_U	0.9563
500.3	19.99	0	A_G	0.9563
497.8	20.09	0	A_G	0.9563
470.2	21.27	84.39	B_U	0.9563
463.8	21.56	4.455	A_U	0.9563
463.7	21.57	0	B_G	0.9563
442.7	22.59	2.698	A_U	0.9563
420	23.81	0	A_G	0.9563
418.1	23.92	246.2	B_U	0.9563
389.6	25.67	0	B_G	0.9563
365.8	27.33	24.54	B_U	0.9563
350.4	28.53	19.46	A_U	0.9563
318.8	31.37	0	B_G	0.9563
316.3	31.61	0	A_G	0.9563
301.1	33.21	32.25	A_U	0.9563
288.9	34.61	0	A_G	0.9563
242	41.31	23.93	A_U	0.9563
215.9	46.31	0	B_G	0.9563
215.7	46.36	0	A_G	0.9563
188.5	53.04	0	B_G	0.9563
178.3	56.1	0.3264	A_U	0.9563
138.2	72.36	0	B_G	0.9563
80.9	123.6	0.8733	A_U	0.9563
44.66	223.9	2.339	B_U	0.9563
25.63	390.2	0.33	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS